REMARK Name = BDB044343 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.284 0.031 0.410 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.507 1.704 0.722 0.00 0.00 -0.302 N ATOM 3 H LIG 1 1.203 1.679 1.701 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 0.980 0.751 -0.109 0.00 0.00 +0.234 C ATOM 5 O LIG 1 1.501 0.474 -1.194 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.727 2.447 0.421 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 C LIG 1 3.973 1.590 0.766 0.00 0.00 +0.234 C ATOM 8 N LIG 1 3.987 0.345 0.159 0.00 0.00 -0.302 N ATOM 9 H LIG 1 3.389 0.282 -0.671 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 4.924 1.999 1.431 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 5.196 -0.466 0.172 0.00 0.00 +0.162 C BRANCH 11 12 ATOM 12 C LIG 1 6.170 0.104 -0.877 0.00 0.00 +0.240 C ATOM 13 N LIG 1 7.507 0.196 -0.574 0.00 0.00 -0.254 N ATOM 14 H LIG 1 7.909 0.525 -1.448 0.00 0.00 +0.158 HD ATOM 15 C LIG 1 8.251 -0.893 -0.201 0.00 0.00 +0.236 C ATOM 16 O LIG 1 8.916 -1.496 -1.046 0.00 0.00 -0.274 OA ATOM 17 O LIG 1 5.790 0.495 -1.986 0.00 0.00 -0.273 OA BRANCH 15 18 ATOM 18 C LIG 1 8.245 -1.315 1.288 0.00 0.00 +0.142 C BRANCH 18 19 ATOM 19 N LIG 1 9.259 -2.382 1.491 0.00 0.00 -0.320 NA ATOM 20 H LIG 1 9.095 -3.105 0.783 0.00 0.00 +0.119 HD ATOM 21 H LIG 1 10.170 -2.001 1.222 0.00 0.00 +0.119 HD ENDBRANCH 18 19 BRANCH 18 22 ATOM 22 C LIG 1 8.433 -0.148 2.280 0.00 0.00 +0.063 C BRANCH 22 23 ATOM 23 C LIG 1 9.655 0.718 2.071 0.00 0.00 -0.045 A ATOM 24 C LIG 1 10.920 0.294 2.502 0.00 0.00 +0.004 A ATOM 25 C LIG 1 12.042 1.097 2.311 0.00 0.00 +0.000 A ATOM 26 C LIG 1 11.911 2.340 1.693 0.00 0.00 +0.000 A ATOM 27 C LIG 1 10.660 2.782 1.272 0.00 0.00 +0.000 A ATOM 28 C LIG 1 9.537 1.976 1.464 0.00 0.00 +0.004 A ENDBRANCH 22 23 ENDBRANCH 18 22 ENDBRANCH 15 18 ENDBRANCH 11 12 BRANCH 11 29 ATOM 29 C LIG 1 4.911 -1.973 -0.066 0.00 0.00 +0.015 C ATOM 30 C LIG 1 4.260 -2.578 1.185 0.00 0.00 +0.010 C BRANCH 29 31 ATOM 31 C LIG 1 4.069 -2.250 -1.333 0.00 0.00 +0.002 C ATOM 32 C LIG 1 3.960 -3.730 -1.671 0.00 0.00 +0.004 C ENDBRANCH 29 31 ENDBRANCH 11 29 ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 33 ATOM 33 C LIG 1 2.752 3.784 1.173 0.00 0.00 +0.031 C BRANCH 33 35 ATOM 34 C LIG 1 1.400 5.110 -0.541 0.00 0.00 +0.004 C ATOM 35 C LIG 1 1.543 4.691 0.913 0.00 0.00 -0.001 C ENDBRANCH 33 35 ENDBRANCH 6 33 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 36 ATOM 36 N LIG 1 -0.810 -0.749 -0.719 0.00 0.00 -0.302 N ATOM 37 H LIG 1 -0.133 -1.127 -1.376 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 -2.153 -0.816 -0.999 0.00 0.00 +0.234 C ATOM 39 O LIG 1 -2.995 -0.240 -0.307 0.00 0.00 -0.274 OA BRANCH 38 40 ATOM 40 C LIG 1 -2.534 -1.669 -2.228 0.00 0.00 +0.163 C BRANCH 40 41 ATOM 41 N LIG 1 -3.994 -1.833 -2.239 0.00 0.00 -0.302 N ATOM 42 H LIG 1 -4.552 -0.989 -2.343 0.00 0.00 +0.150 HD ATOM 43 C LIG 1 -4.578 -2.812 -1.457 0.00 0.00 +0.234 C ATOM 44 O LIG 1 -3.937 -3.689 -0.883 0.00 0.00 -0.274 OA BRANCH 43 45 ATOM 45 C LIG 1 -6.113 -2.843 -1.511 0.00 0.00 +0.162 C ATOM 46 N LIG 1 -6.743 -1.547 -1.830 0.00 0.00 -0.288 N ATOM 47 C LIG 1 -7.356 -0.825 -0.797 0.00 0.00 +0.237 C ATOM 48 O LIG 1 -8.578 -0.631 -0.792 0.00 0.00 -0.274 OA ATOM 49 C LIG 1 -7.497 -1.685 -3.074 0.00 0.00 +0.109 C ATOM 50 C LIG 1 -7.822 -3.160 -3.169 0.00 0.00 +0.021 C ATOM 51 C LIG 1 -6.548 -3.793 -2.639 0.00 0.00 +0.033 C BRANCH 47 52 ATOM 52 C LIG 1 -6.444 -0.253 0.318 0.00 0.00 +0.165 C BRANCH 52 53 ATOM 53 N LIG 1 -7.140 0.933 0.838 0.00 0.00 -0.302 N ATOM 54 H LIG 1 -7.926 0.754 1.457 0.00 0.00 +0.150 HD ATOM 55 C LIG 1 -7.052 2.161 0.224 0.00 0.00 +0.231 C ATOM 56 O LIG 1 -6.308 2.385 -0.728 0.00 0.00 -0.274 OA BRANCH 55 57 ATOM 57 C LIG 1 -7.948 3.241 0.869 0.00 0.00 +0.140 C ATOM 58 N LIG 1 -7.729 4.562 0.231 0.00 0.00 -0.306 NA ATOM 59 H LIG 1 -6.826 4.537 -0.253 0.00 0.00 +0.123 HD ATOM 60 C LIG 1 -8.804 4.718 -0.749 0.00 0.00 +0.081 C ATOM 61 C LIG 1 -10.005 4.140 -0.030 0.00 0.00 +0.017 C ATOM 62 C LIG 1 -9.436 2.934 0.701 0.00 0.00 +0.029 C ENDBRANCH 55 57 ENDBRANCH 52 53 BRANCH 52 63 ATOM 63 C LIG 1 -6.205 -1.280 1.429 0.00 0.00 +0.088 C BRANCH 63 64 ATOM 64 C LIG 1 -5.576 -0.698 2.650 0.00 0.00 +0.061 A ATOM 65 N LIG 1 -6.306 -0.531 3.807 0.00 0.00 -0.241 NA ATOM 66 C LIG 1 -5.477 0.022 4.664 0.00 0.00 +0.196 A ATOM 67 N LIG 1 -4.239 0.210 4.115 0.00 0.00 -0.351 N ATOM 68 H LIG 1 -3.436 0.623 4.569 0.00 0.00 +0.166 HD ATOM 69 C LIG 1 -4.285 -0.251 2.830 0.00 0.00 +0.107 A ENDBRANCH 63 64 ENDBRANCH 52 63 ENDBRANCH 47 52 ENDBRANCH 43 45 ENDBRANCH 40 41 BRANCH 40 70 ATOM 70 C LIG 1 -2.044 -1.022 -3.535 0.00 0.00 +0.067 C BRANCH 70 71 ATOM 71 C LIG 1 -0.755 -1.637 -4.042 0.00 0.00 -0.045 A ATOM 72 C LIG 1 -0.761 -2.945 -4.551 0.00 0.00 +0.004 A ATOM 73 C LIG 1 0.423 -3.536 -4.995 0.00 0.00 +0.000 A ATOM 74 C LIG 1 1.623 -2.828 -4.937 0.00 0.00 +0.000 A ATOM 75 C LIG 1 1.639 -1.525 -4.437 0.00 0.00 +0.000 A ATOM 76 C LIG 1 0.454 -0.927 -4.002 0.00 0.00 +0.004 A ENDBRANCH 70 71 ENDBRANCH 40 70 ENDBRANCH 38 40 ENDBRANCH 1 36 BRANCH 1 77 ATOM 77 C LIG 1 0.026 -0.898 1.590 0.00 0.00 +0.088 C BRANCH 77 78 ATOM 78 C LIG 1 0.014 -0.234 2.930 0.00 0.00 +0.061 A ATOM 79 N LIG 1 0.412 1.078 3.085 0.00 0.00 -0.241 NA ATOM 80 C LIG 1 0.312 1.331 4.368 0.00 0.00 +0.196 A ATOM 81 N LIG 1 -0.143 0.240 5.056 0.00 0.00 -0.351 N ATOM 82 H LIG 1 -0.276 0.185 6.056 0.00 0.00 +0.166 HD ATOM 83 C LIG 1 -0.335 -0.767 4.153 0.00 0.00 +0.107 A ENDBRANCH 77 78 ENDBRANCH 1 77 TORSDOF 26